3-[4-(benzyloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 40515
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=O)(/C=C/c1ccc(OCc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H14O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,17,18)/b11-8+
• InChIKey: HCMSDYVKYZIYGA-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]prop-2-enoic acid; (2E)-3-[4-(benzyloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-(benzyloxy)phenyl]prop-2-enoic acid; (2E)-3-[4-(benzyloxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-(Benzyloxy)phenyl]acrylic acid; 3-[4-(Benzyloxy)phenyl]prop-2-enoic acid; 4-(Benzyloxy)cinnamic acid; 3-[4-(Benzyloxy)phenyl]acrylic acid; (E)-3-(4-(Benzyloxy)phenyl)acrylic acid; 3-(4-Benzyloxy-phenyl)-acrylic acid

Database IDs

• CAS Number: 6272-45-3
• MDL Number: MFCD00021778
• PubChem SID: 162045278
• PubChem CID: 736710

CALCULATED PROPERTIES

• Acid pKa: 3.9751747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1695578
• LogD (pH = 7.4): 0.5297525
• Log P: 3.702888
• Molar Refractivity: 74.1357 cm^3
• Polarizability: 28.300636 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C; 206 - 208 °C; 206-208°C
• Hydrophobicity(logP): 3.926

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%